From 84fc02c136be334f9a91c6fc989c1de3129d595b Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 20 Sep 2010 16:52:24 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4837 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_comb.html | 33 ++++++++++++++++++++------------- doc/pair_comb.txt | 32 +++++++++++++++++++------------- 2 files changed, 39 insertions(+), 26 deletions(-) diff --git a/doc/pair_comb.html b/doc/pair_comb.html index 8fa475d095..d131c23f04 100644 --- a/doc/pair_comb.html +++ b/doc/pair_comb.html @@ -49,19 +49,21 @@ interaction, UIij, and van der Waals energy,

The short-range repulsion and attraction are based on the Tersoff potential (see the pair_style tersoff command); thus for a zero-charge pure -element system with no van der Waals interaction, COMB potential -reduces to Tersoff potential. +element system with no van der Waals interaction, the COMB potential +reduces to Tersoff potential, typically truncated at a short cutoff, +e.g. 3 to 4 Angstroms. The long-range Coulombic term uses the Wolf +summation method described in Wolf, spherically truncated at a +longer cutoff, e.g. 12 Angstroms.

The COMB potential is a variable charge potential. The equilibrium charge on each atom is calculated by the electronegativity -equalization (QEq) method. See Rick_and_Stuart for -furthur details). This is implemented by the fix -qeq/comb command, which should normally be -specified in the input script when running a model with the COMB -potential. The fix qeq/comb command has options -that determine how often charge equilibration is performed, its -convergence criterion, and which atoms are included in the -calculation. +equalization (QEq) method. See Rick for further details. +This is implemented by the fix qeq/comb command, +which should normally be specified in the input script when running a +model with the COMB potential. The fix qeq/comb +command has options that determine how often charge equilibration is +performed, its convergence criterion, and which atoms are included in +the calculation.

Only a single pair_coeff command is used with the comb style which specifies the COMB potential file with parameters for all needed @@ -224,9 +226,14 @@ Phillpot, Phys Rev B, 81, 125328 (2010).

(Tersoff) J. Tersoff, Phys Rev B, 37, 6991 (1988).

- + -

(Rick_and_Stuart) S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys -101, 16141 (1994). +

(Rick) S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 16141 +(1994). +

+ + +

(Wolf) D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem +Phys, 110, 8254 (1999).

diff --git a/doc/pair_comb.txt b/doc/pair_comb.txt index c28a456c3d..20c4f473c7 100644 --- a/doc/pair_comb.txt +++ b/doc/pair_comb.txt @@ -46,19 +46,21 @@ interaction, {UIij}, and van der Waals energy, The short-range repulsion and attraction are based on the "Tersoff"_#Tersoff potential (see the "pair_style tersoff"_pair_tersoff.html command); thus for a zero-charge pure -element system with no van der Waals interaction, COMB potential -reduces to Tersoff potential. +element system with no van der Waals interaction, the COMB potential +reduces to Tersoff potential, typically truncated at a short cutoff, +e.g. 3 to 4 Angstroms. The long-range Coulombic term uses the Wolf +summation method described in "Wolf"_#Wolf, spherically truncated at a +longer cutoff, e.g. 12 Angstroms. The COMB potential is a variable charge potential. The equilibrium charge on each atom is calculated by the electronegativity -equalization (QEq) method. See "Rick_and_Stuart"_#Rick_and_Stuart for -furthur details). This is implemented by the "fix -qeq/comb"_fix_qeq_comb.html command, which should normally be -specified in the input script when running a model with the COMB -potential. The "fix qeq/comb"_fix_qeq_comb.html command has options -that determine how often charge equilibration is performed, its -convergence criterion, and which atoms are included in the -calculation. +equalization (QEq) method. See "Rick"_#Rick for further details. +This is implemented by the "fix qeq/comb"_fix_qeq_comb.html command, +which should normally be specified in the input script when running a +model with the COMB potential. The "fix qeq/comb"_fix_qeq_comb.html +command has options that determine how often charge equilibration is +performed, its convergence criterion, and which atoms are included in +the calculation. Only a single pair_coeff command is used with the {comb} style which specifies the COMB potential file with parameters for all needed @@ -218,6 +220,10 @@ Phillpot, Phys Rev B, 81, 125328 (2010). :link(Tersoff) [(Tersoff)] J. Tersoff, Phys Rev B, 37, 6991 (1988). -:link(Rick_and_Stuart) -[(Rick_and_Stuart)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys -101, 16141 (1994). +:link(Rick) +[(Rick)] S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 16141 +(1994). + +:link(Wolf) +[(Wolf)] D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem +Phys, 110, 8254 (1999).